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Journal of Computer-Aided Molecular Design|November 4, 2025
Exploring the toxicity of fluoxastrobin: a combined computational and experimental approachSibel Çelik, Selin Özkan-Kotiloğlu, Serap Yalçın-AzarkanJournal of Computer-Aided Molecular Design|October 24, 2025
μOR-ligand: target-aware view-based hybrid feature selection for μ-opioid receptor ligand functional classificationSadettin Y UgurluJournal of Computer-Aided Molecular Design|September 26, 2025
Enhancing accuracy of virtual kinase profiling via application of graph neural network to 3D pharmacophore ensemblesAlexey Ereshchenko, Sergei Evteev, Alexander Malyshev, et al.Journal of Computer-Aided Molecular Design|June 25, 2025
N-imidazopyridine derivatives of noscapine as potent tubulin-binding anticancer agents: chemical synthesis and cellular evaluationPooja Dash, Pratyush Pragyandipta, Srinivas Kantevari, et al.Journal of Computer-Aided Molecular Design|July 15, 2025
Mechanistic insights into PROTAC-mediated degradation through an integrated framework of molecular dynamics, free energy landscapes, and quantum mechanics: A case study on kinase degradersAshis Nandy, Kiran Boppana, Samiron PhukanJournal of Computer-Aided Molecular Design|July 5, 2025
Quantum algorithm for protein-ligand docking sites identification in the interaction spaceIoannis Liliopoulos, Georgios D Varsamis, Theodora Karamanidou, et al.Journal of Computer-Aided Molecular Design|December 29, 2025
In vitro and in silico studies of anticancer activities of pectic acid and pectin oligosaccharide in Epstein-Barr virus-positive nasopharyngeal carcinomaDarshini Mohan, Boon-Keat Khor, Vikneswaran Murugaiyah, et al.Journal of Computer-Aided Molecular Design|December 29, 2025
AI-driven molecular modeling and design: from property prediction to drug generationOuthman Abbassi, Soumia Ziti, Nassim KharmoumJournal of Computer-Aided Molecular Design|December 29, 2025
In silico discovery and experimental validation of natural derivatives as inhibitor of phosphoinositide Kinase, PIKfyveVipul Agarwal, Vaibhav Rathore, Amit Chaudhary, et al.Journal of Computer-Aided Molecular Design|December 29, 2025
Computational characterization and machine learning analysis of quantum optimized marine fungal metabolites targeting PD-L1 in cancer immunotherapyRima Bhardwaj, Talha Jawaid, Saif Ahmed, et al.Pageof 265